2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid

C13H16F3NO4 — CID 119913329

IUPAC2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4/c1-9(12(18)19)17(2)7-8-20-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyANQGVOCCMPNTJL-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.37
Rot. Bonds7

About 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid

2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid (PubChem CID 119913329) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
PubChem CID119913329
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4/c1-9(12(18)19)17(2)7-8-20-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyANQGVOCCMPNTJL-UHFFFAOYSA-N
XLogP2.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[2-(4-propoxyphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119913696
2-[2-(4-ethoxyphenoxy)ethyl-methylamino]propanoic acid;hydrochloride
CID 119912728
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 122120264
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
CID 119912857
2-[methyl-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]amino]propanoic acid;hydrochloride
CID 119912945
4-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 43570292
N-tert-butyl-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 51242961
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
2-[methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119912747
2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036978
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid (CID 119913329) is 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid is CC(C(=O)O)N(C)CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
The InChIKey is ANQGVOCCMPNTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-9(12(18)19)17(2)7-8-20-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid has a molecular weight of 307.27 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid is sourced from PubChem (CID 119913329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).